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PUBCHEM-ZINC01853480

 MMsINC code: MMs02827053
Type: Neutral
Formula: C17H28N2O4
SMILES:   O(CC(O)CNC(C)C)c1ccc(NC(OCCCC)=O)cc1
InChI:   InChI=1/C17H28N2O4/c1-4-5-10-22-17(21)19-14-6-8-16(9-7-14)23-12-15(20)11-18-13(2)3/h6-9,13,15,18,20H,4-5,10-12H2,1-3H3,(H,19,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.421 g/mol  logS: -2.97719  SlogP: 2.7729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016353  Sterimol/B1: 2.47553  Sterimol/B2: 3.54372  Sterimol/B3: 3.78556
  Sterimol/B4: 3.99785  Sterimol/L: 24.0164 
 
 Surface and Volume Properties
  Accessible surface: 667.917  Positive charged surface: 482.574  Negative charged surface: 185.342  Volume: 332.875
  Hydrophobic surface: 480.951  Hydrophilic surface: 186.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02827054
PUBCHEM-ZINC01853480